DFT Study of CO2 Adsorption and Hydrogenation on the In2O3 Surface

• Published in: Journal of physical chemistry. C Vol. 116; no. 14; pp. 7817 - 7825
• Main Authors: Ye, Jingyun, Liu, Changjun, Ge, Qingfeng
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 12.04.2012
• Subjects: Catalysis; Catalysts: preparations and properties; Chemistry; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Diffusion; interface formation; Electron states; Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures; Electronic transport phenomena in thin films and low-dimensional structures; Exact sciences and technology; General and physical chemistry; Methods of electronic structure calculations; Physics; Solid surfaces and solid-solid interfaces; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Adsorption energy; Theoretical study; Crystal face; Hydrides; Binding site; Selectivity; Crystallographic plane; Hydrogenation; Indium oxide; Adsorption; Density functional method; Adatoms; Formate; Carbonates; Diffusion; Catalyst

Catalytic conversion of CO2 to liquid fuels or valuable chemicals is an attractive alternative to geological sequestration. In the present study, we applied density functional theory slab calculations in the investigation of the adsorption and hydrogenation of CO2 on the (110) surface of In2O3. Our...